N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide

C11H11FN6O2S — CID 7704551

IUPACN'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
SMILESNc1nc(SCC(=O)NNC(=O)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H11FN6O2S/c12-7-4-2-1-3-6(7)9(20)16-15-8(19)5-21-11-14-10(13)17-18-11/h1-4H,5H2,(H,15,19)(H,16,20)(H3,13,14,17,18)
InChIKeyWAYIMGRJLOVJKO-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.08
Rot. Bonds4

About N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide

N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide (PubChem CID 7704551) has the molecular formula C11H11FN6O2S and a molecular weight of 310.31 g/mol. Its IUPAC name is N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
PubChem CID7704551
Molecular FormulaC11H11FN6O2S
Molecular Weight310.31 g/mol
Exact Mass310.06
IUPAC NameN'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
SMILESNc1nc(SCC(=O)NNC(=O)c2ccccc2F)n[nH]1
InChIInChI=1S/C11H11FN6O2S/c12-7-4-2-1-3-6(7)9(20)16-15-8(19)5-21-11-14-10(13)17-18-11/h1-4H,5H2,(H,15,19)(H,16,20)(H3,13,14,17,18)
InChIKeyWAYIMGRJLOVJKO-UHFFFAOYSA-N
XLogP0.08
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide (CID 7704551) is N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide is Nc1nc(SCC(=O)NNC(=O)c2ccccc2F)n[nH]1.
What is the InChIKey of N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide?
The InChIKey is WAYIMGRJLOVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6O2S/c12-7-4-2-1-3-6(7)9(20)16-15-8(19)5-21-11-14-10(13)17-18-11/h1-4H,5H2,(H,15,19)(H,16,20)(H3,13,14,17,18).
What are the key properties of N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide?
N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide has a molecular weight of 310.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 7704551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).